methyl 2-[2-(1-benzothiophen-3-yl)ethylamino]-2-oxoacetate

C13H13NO3S — CID 115142581

IUPACmethyl 2-[2-(1-benzothiophen-3-yl)ethylamino]-2-oxoacetate
SMILESCOC(=O)C(=O)NCCc1csc2ccccc12
InChIInChI=1S/C13H13NO3S/c1-17-13(16)12(15)14-7-6-9-8-18-11-5-3-2-4-10(9)11/h2-5,8H,6-7H2,1H3,(H,14,15)
InChIKeyASNPYEIAHGSKTC-UHFFFAOYSA-N
MW263.32 g/mol
LogP1.73
Rot. Bonds3

About methyl 2-[2-(1-benzothiophen-3-yl)ethylamino]-2-oxoacetate

methyl 2-[2-(1-benzothiophen-3-yl)ethylamino]-2-oxoacetate (PubChem CID 115142581) has the molecular formula C13H13NO3S and a molecular weight of 263.32 g/mol. Its IUPAC name is methyl 2-[2-(1-benzothiophen-3-yl)ethylamino]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[2-(1-benzothiophen-3-yl)ethylamino]-2-oxoacetate
PubChem CID115142581
Molecular FormulaC13H13NO3S
Molecular Weight263.32 g/mol
Exact Mass263.06
IUPAC Namemethyl 2-[2-(1-benzothiophen-3-yl)ethylamino]-2-oxoacetate
SMILESCOC(=O)C(=O)NCCc1csc2ccccc12
InChIInChI=1S/C13H13NO3S/c1-17-13(16)12(15)14-7-6-9-8-18-11-5-3-2-4-10(9)11/h2-5,8H,6-7H2,1H3,(H,14,15)
InChIKeyASNPYEIAHGSKTC-UHFFFAOYSA-N
XLogP1.73
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[2-(1-benzothiophen-3-yl)ethylcarbamoyl]benzoate
CID 87005569
methyl 5-[2-(1-benzothiophen-3-yl)ethylcarbamoyl]thiophene-2-carboxylate
CID 87020534
N-[2-(1-benzothiophen-3-yl)ethyl]-1-cyanoformamide
CID 115172576
N-[2-(1-benzothiophen-3-yl)ethyl]-3-hydroxypropanamide
CID 115139367
N-[2-(1-benzothiophen-3-yl)ethyl]-2-hydroxy-3-methoxybenzamide
CID 87005563
N-[2-(1-benzothiophen-3-yl)ethyl]-2-methyl-2-phenylpropanamide
CID 112836983
N-[2-(1-benzothiophen-3-yl)ethyl]-2-hydroxybenzamide;methane
CID 161370454
N-[2-(1-benzothiophen-3-yl)ethyl]-4-fluorobenzamide
CID 87005596
N-[2-(1-benzothiophen-3-yl)ethyl]-2-(2-phenylethoxy)acetamide
CID 86871998
N-[2-(1-benzothiophen-3-yl)ethyl]-3-(4-methylphenyl)propanamide
CID 112837044
(3S)-N-[2-(1-benzothiophen-3-yl)ethyl]-3-(ethoxymethyl)pyrrolidine-1-carboxamide
CID 96569224
N-[2-(1-benzothiophen-3-yl)ethyl]cyclohexanecarboxamide
CID 87005605

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(1-benzothiophen-3-yl)ethylamino]-2-oxoacetate?
The IUPAC name of methyl 2-[2-(1-benzothiophen-3-yl)ethylamino]-2-oxoacetate (CID 115142581) is methyl 2-[2-(1-benzothiophen-3-yl)ethylamino]-2-oxoacetate.
What is the SMILES notation for methyl 2-[2-(1-benzothiophen-3-yl)ethylamino]-2-oxoacetate?
The canonical SMILES for methyl 2-[2-(1-benzothiophen-3-yl)ethylamino]-2-oxoacetate is COC(=O)C(=O)NCCc1csc2ccccc12.
What is the InChIKey of methyl 2-[2-(1-benzothiophen-3-yl)ethylamino]-2-oxoacetate?
The InChIKey is ASNPYEIAHGSKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S/c1-17-13(16)12(15)14-7-6-9-8-18-11-5-3-2-4-10(9)11/h2-5,8H,6-7H2,1H3,(H,14,15).
What are the key properties of methyl 2-[2-(1-benzothiophen-3-yl)ethylamino]-2-oxoacetate?
methyl 2-[2-(1-benzothiophen-3-yl)ethylamino]-2-oxoacetate has a molecular weight of 263.32 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(1-benzothiophen-3-yl)ethylamino]-2-oxoacetate is sourced from PubChem (CID 115142581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).